ChemSpider 2D Image | 1-Cyclohexyl-N-(2-pyridinylmethyl)-1H-benzimidazol-5-amine | C19H22N4

1-Cyclohexyl-N-(2-pyridinylmethyl)-1H-benzimidazol-5-amine

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID580639

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Cyclohexyl-N-(2-pyridinylmethyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-(2-pyridinylmethyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
1-Cyclohexyl-N-(2-pyridinylméthyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine, 1-cyclohexyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
(1-Cyclohexyl-1H-benzoimidazol-5-yl)-pyridin-2-ylmethyl-amine
1-cyclohexyl-N-(pyridin-2-ylmethyl)-1H-benzimidazol-5-amine
1-cyclohexyl-N-(pyridin-2-ylmethyl)benzimidazol-5-amine
900266-00-4 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10209812 [DBID]
ZINC02354782 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.1±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.6±30.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 21.97
    ACD/KOC (pH 5.5): 195.57
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.00
    ACD/KOC (pH 7.4): 1023.89
    Polar Surface Area: 43 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 249.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104.7
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1729  (months      )
   Biowin4 (Primary Survey Model) :   3.2785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2695
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1321
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  40.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6059 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.938E+005
      Log Koc:  5.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.304 (BCF = 201.3)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.76E+008  hours   (3.65E+007 days)
    Half-Life from Model Lake : 9.556E+009  hours   (3.982E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000157        1.17         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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